Compare #514 — BiometalDB

{"N": 3}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 1}

#2 [Ru+2]<-[n]1nc(-c2ccccn2)oc1-c1ccccc1 0.118

#3 [Ru+2]<-[n]1nc(-c2ccccc2)oc1-c1ccccn1 0.008

#4 [Ru+2]<-[n]1ccccc1-c1nnc(-c2ccccc2)o1 0.003

#5 c1ccc(-c2nnc(-c3ncc[cH]4->[Ru+2]<-[cH]34)o2)cc1 0.000

#6 c1ccc(-c2oc(-c3ccccn3)[n]3->[Ru+2]<-[n]23)cc1 0.000

#7 c1ccc(-c2nnc(-c3cc[cH]4->[Ru+]5<-[cH]3[cH]->54)o2)nc1 0.000

#8 c1ccc(-c2nnc(-c3cc[cH]4->[Ru+2]<-[cH]4c3)o2)nc1 0.000

#9 c1ccc(-c2nnc(-c3c[cH]4->[Ru+2]56<-[cH]3[cH]->5[cH]->64)o2)nc1 0.000

#10 C1=C[CH]2[Ru+2][CH]2C(c2nnc(-c3ccccn3)o2)=C1 0.000

#11 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#12 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(-c4nnc(-c5ccccn5)o4)cc3)<-[cH]12 0.000

#13 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc(-c4nnc(-c5ccccc5)o4)c[cH]->23)c1 0.000

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(-c4nnc(-c5ccccc5)o4)nc3)<-[cH]12 0.000

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccccc3-c3nnc(-c4ccccn4)o3)<-[cH]12 0.000

#16 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccnc(-c4nnc(-c5ccccc5)o4)[cH]->23)c1 0.000

#17 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc(-c3nnc(-c4ccccc4)o3)c[cH]->12 0.000

#18 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c5nnc(-c1cc2)o5)c[cH]->34 0.000

#19 c1cc2-c3nnc(-c4c[cH]5->[Ru+2](<-[cH](c1)c2)<-[cH]5cn4)o3 0.000

#20 c1cc[cH]2->[Ru+2]3<-[cH]4ccnc(-c5nnc(-c2c1)o5)[cH]->34 0.000

#21 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccnc(-c3nnc(-c4ccccc4)o3)[cH]->12 0.000

#22 c1c[cH]2->[Ru+2]3<-[cH]4ccc(-c5nnc(-c(n1)[cH]->32)o5)cc4 0.000

#23 c1cc2-c3nnc(-c4ncc[cH]5->[Ru+2](<-[cH](c1)c2)<-[cH]45)o3 0.000

#24 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc(-c4nnc(-c5ccccc5)o4)c3)<-[cH]12 0.000

#25 c1cnc2-c3nnc(-c4cc[cH]5->[Ru+2](<-[cH]2c1)<-[cH]5c4)o3 0.000

#26 c1cc[cH]2->[Ru+2]3<-[cH]4cnc(-c5nnc(-c2c1)o5)c[cH]->34 0.000

#27 c1cc2-c3nnc(-c4cc[cH](->[Ru+2]5<-[cH](c1)[cH]->52)cn4)o3 0.000

#28 c1c[cH]2->[Ru+2]3<-[cH]4ccc(-c5nnc(-c(c2)n1)o5)c[cH]->34 0.000

#29 c1cc2-c3nnc(-c4c[cH](->[Ru+2]5<-[cH](c1)[cH]->52)ccn4)o3 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 2}